A DFT study for the regioselective 1,3-dipolar cycloadditions of nitrile N-oxides toward alkynylboronates

2003/10/15 by José A. Sáez, J.A. Sáez, Manuel Arnó +2 · 36 citations
Chemistry · #1,3-Dipolar cycloaddition #Benzonitrile #Catalysis #Chemistry #Computational chemistry #Cycloaddition #Cyclopropane Reaction Mechanisms #Density functional theory #Medicinal chemistry #Nitrile #Organic Chemistry Cycloaddition Reactions #Organic chemistry #Regioselectivity #Synthesis and Biological Evaluation

paper · doi:10.1016/j.tet.2003.09.050

published in Tetrahedron 59(46), 9167-9171 (Elsevier BV)

openalex publication_date 2003/10/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Citations

• Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
• Formulation of the reaction coordinate
• Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors